[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate

C49H62Br2N4O7 — CID 150561418

About [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate

[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (PubChem CID 150561418) has the molecular formula C49H62Br2N4O7 and a molecular weight of 978.86 g/mol. Its IUPAC name is [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
• PubChem CID: 150561418
• Molecular Formula: C49H62Br2N4O7
• Molecular Weight: 978.86 g/mol
• Exact Mass: 976.30
• IUPAC Name: [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
• SMILES: CCN(Cc1cc(C(=O)OCC(COC(=O)C(C)c2ccc3cc(OC)ccc3c2)OC(=O)c2cc(Br)c(N)c(CN(CC)C3CCCCC3)c2)cc(Br)c1N)C1CCCCC1
• InChI: InChI=1S/C49H62Br2N4O7/c1-5-54(39-13-9-7-10-14-39)27-37-22-35(25-43(50)45(37)52)48(57)61-30-42(29-60-47(56)31(3)32-17-18-34-24-41(59-4)20-19-33(34)21-32)62-49(58)36-23-38(46(53)44(51)26-36)28-55(6-2)40-15-11-8-12-16-40/h17-26,31,39-40,42H,5-16,27-30,52-53H2,1-4H3
• InChIKey: IJXUNMAHQGRLQS-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 146.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.86
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?

The IUPAC name of [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (CID 150561418) is [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

What is the SMILES notation for [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?

The canonical SMILES for [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is CCN(Cc1cc(C(=O)OCC(COC(=O)C(C)c2ccc3cc(OC)ccc3c2)OC(=O)c2cc(Br)c(N)c(CN(CC)C3CCCCC3)c2)cc(Br)c1N)C1CCCCC1.

What is the InChIKey of [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?

The InChIKey is IJXUNMAHQGRLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62Br2N4O7/c1-5-54(39-13-9-7-10-14-39)27-37-22-35(25-43(50)45(37)52)48(57)61-30-42(29-60-47(56)31(3)32-17-18-34-24-41(59-4)20-19-33(34)21-32)62-49(58)36-23-38(46(53)44(51)26-36)28-55(6-2)40-15-11-8-12-16-40/h17-26,31,39-40,42H,5-16,27-30,52-53H2,1-4H3.

What are the key properties of [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?

[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate has a molecular weight of 978.86 g/mol, XLogP of 10.58, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 150561418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).